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  <div class="section" id="matminer-changelog">
<h1>matminer Changelog<a class="headerlink" href="#matminer-changelog" title="Permalink to this headline">¶</a></h1>
<p><strong>v0.5.4</strong></p>
<ul class="simple">
<li>add elementproperty source name to feature labels (A. Dunn)</li>
<li>update Citrine API key detection logic (matSciMalcolm + A. Jain)</li>
<li>misc. fixes (A. Dunn)</li>
</ul>
<p><strong>v0.5.3</strong></p>
<ul class="simple">
<li>fix typo bug that got introduced in 0.5.2 pypi release</li>
</ul>
<p><strong>v0.5.2</strong></p>
<ul class="simple">
<li>better flattening for ColoumbMatrix featurizers, making them more usable (A. Dunn)</li>
<li>SOAP featurizer using the dscribe package (A. Dunn)</li>
<li>DosAsymmetry featurizer (M. Dylla)</li>
</ul>
<p><strong>v0.5.1</strong></p>
<ul class="simple">
<li>AFLOW data retrieval (M. Dylla)</li>
<li>SiteDOS featurizer (M. Dylla)</li>
<li>fix various testing (A. Dunn, M. Dylla, L. Ward)</li>
</ul>
<p><strong>v0.5.0</strong></p>
<ul class="simple">
<li>fix for Py3.7 and pytorch (L. Ward)</li>
</ul>
<p><strong>v0.4.9</strong></p>
<ul class="simple">
<li>fix PIP setup of JARVIS data files (A. Dunn)</li>
<li>some test configuration fixes (A. Dunn)</li>
</ul>
<p><strong>v0.4.8</strong></p>
<ul class="simple">
<li>CGCNN featurizer / model (Q. Wang, T. Xie)</li>
<li>Text-mined element embedding featurizer (A. Dunn)</li>
<li>add Brgoch data set (D. Dopp)</li>
<li>add quartile to PropertyStats (A. Dunn)</li>
<li>minor fixes, improvements (A. Dunn, A. Jain)</li>
</ul>
<p><strong>v0.4.6</strong></p>
<ul class="simple">
<li>Jarvis CFID descriptors (A. Dunn, K. Choudhary)</li>
<li>Allow oxi conversion featurizers to return original object (A. Ganose)</li>
<li>better contribution docs (A. Dunn, A. Jain)</li>
</ul>
<p><strong>v0.4.5</strong></p>
<ul class="simple">
<li>fix for missing data set loader file (D. Dopp)</li>
<li>fix MDF unit tests (L. Ward)</li>
</ul>
<p><strong>v0.4.4</strong></p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Data set loaders may not work properly due to a missing file in this release</p>
</div>
<ul class="simple">
<li>Further revamp data set loaders and management (D. Dopp)</li>
<li>Better default chunksize for multiprocessing should improve performance (L. Ward)</li>
<li>Improve oxidation state featurizer (A. Dunn)</li>
</ul>
<p><strong>v0.4.3</strong></p>
<ul class="simple">
<li>Revamped test / example data loader classes (D. Dopp, A. Ganose, A. Dunn)</li>
<li>Add chunksize support to improve performance of dataframe featurization (A. Ganose)</li>
<li>Improve performance of BandCenter with large coefficients (A. Faghaninia)</li>
<li>Revamp of MultiFeaturizer (A. Ganose)</li>
<li>Custom progress bar for running in notebook (A. Ganose)</li>
<li>Improved multi-index for conversion featurizerse (A. Ganose)</li>
<li>Minor fixes / improvements (D. Dopp, A. Ganose, A. Faghaninia)</li>
</ul>
<p><strong>v0.4.2</strong></p>
<ul class="simple">
<li>Refactor conversion utils to be featurizers for consistency and parallelism (A. Ganose)</li>
<li>Average Bond Length and Bond Angle implementations (A. Rui, L. Ward)</li>
<li>Add ability to serialize dataframes as JSON with MontyEncoder (A. Ganose)</li>
<li>support added for fractional compositions in AtomicOrbitals (M. Dylla)</li>
<li>Add ability to flatten OFM (A. Dunn)</li>
<li>updates to FunctionFeaturizer (J. Montoya)</li>
<li>Various bugfixes (L. Ward, A. Ganose)</li>
</ul>
<p><strong>v0.4.1</strong></p>
<ul class="simple">
<li>Better elemental properties for Magpie features (L. Ward)</li>
<li>Improvements to Seko representation (L. Ward)</li>
<li>Some bugfixes for multiplefeaturizer and compatibility with progress bars (L. Ward, A. Dunn)</li>
<li>More intuitive input arguments for featurize_many (L. Ward)</li>
<li>Bugfixes for BOOP features (L. Ward, A. Thompson)</li>
</ul>
<p><strong>v0.4.0</strong></p>
<ul class="simple">
<li>Progressbar for featurizers (A. Dunn)</li>
<li>Add BOOP features (L. Ward)</li>
<li>Add Seko features, including more lookuip tables for MagpieData and elemental property site features + covariance, skew, kurtosis (L. Ward)</li>
<li>New scheme for GRDF/AFS bin functions (L. Ward)</li>
<li>misc fixes (A. Dunn., L. Ward)</li>
</ul>
<p><strong>v0.3.9</strong></p>
<ul class="simple">
<li>BandEdge renamed to Hybridization, gives smoother featurizations (M. Dylla, A. Faghaninia)</li>
<li>Add hoverinfo option for many plots (A. Dunn)</li>
<li>minor fixes (A. Faghaninia)</li>
</ul>
<p><strong>v0.3.8</strong></p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">This is an unsupported / aborted release</p>
</div>
<p><strong>v0.3.7</strong></p>
<ul class="simple">
<li>faster implementation of GaussianSymmFunc (L. Ward)</li>
<li>more resilient Yang and AtomicPackingEfficiency (L. Ward)</li>
<li>some fixes for PRDF featurizer (A. Faghaninia)</li>
<li>add <a href="#id1"><span class="problematic" id="id2">*</span></a>.tsv files to package_data, should fix Miedema PyPI install (A. Faghaninia)</li>
</ul>
<p><strong>v0.3.6</strong></p>
<ul class="simple">
<li>Improve MPDataRetrieval to serialize objects (A. Faghaninia)</li>
<li>Some fixes to GDRF and AFS (L. Williams, M. Dylla)</li>
<li>Some fixes for Ewald (A. Faghaninia)</li>
<li>improve error messages (A. Jain)</li>
</ul>
<p><strong>v0.3.5</strong></p>
<ul class="simple">
<li>some tools for sklearn Pipeline integration (J. Brenneck)</li>
<li>ability to add a chemical descriptor to CNFingerprint (N. Zimmermann, hat tip to S. Dwaraknath and A. Jain)</li>
<li>add phase diagram-like “triangle” plot (A. Faghaninia)</li>
<li>add harmonic mean (holder_mean::-1) to PropertyStats (A. Jain)</li>
</ul>
<p><strong>v0.3.4</strong></p>
<ul class="simple">
<li>add XRDPowderPattern featurizer (A. Jain)</li>
<li>add multi-index support for featurizers (A. Dunn)</li>
<li>add BandEdge featurizer (A. Faghaninia)</li>
<li>better labels support in xy plots + debugs and cleanups (A. Faghaninia)</li>
<li>deprecate CrystalSiteFingerprint</li>
<li>remove  a few old and unused site OP functions/methods (A. Jain)</li>
<li>doc improvements (A. Faghaninia)</li>
<li>bug fixes, minor code improvements, etc. (N. Zimmermann, A. Dunn, Q. Wang, A. Faghaninia)</li>
</ul>
<p><strong>v0.3.3</strong></p>
<ul class="simple">
<li>add StackedFeaturizer (L. Ward)</li>
<li>changes to reference energies in BranchPointEnergy featurizer (A. Faghaninia)</li>
<li>doc improvements (A. Dunn)</li>
</ul>
<p><strong>v0.3.2</strong></p>
<ul class="simple">
<li>Major overhaul / redesign of data retrieval classes for consistency (A. Faghaninia, A. Dunn)</li>
<li>Updates / redesign of function featurizer (J. Montoya)</li>
<li>Add Yang’s solid solution features (L. Ward)</li>
<li>Add cluster packing efficiency features (L. Ward)</li>
<li>update to MDF data retrieval (L. Ward)</li>
<li>update to Citrine data retrieval for new pycc (S. Bajaj)</li>
<li>Branch point energy takes into account symmetry (A. Faghaninia)</li>
<li>minor code and doc updates (A. Jain, A. Faghaninia)</li>
</ul>
<p><strong>v0.3.1</strong></p>
<ul class="simple">
<li>add caching for featurizers (L. Ward)</li>
<li>add CrystalNNFingerprint (A. Jain)</li>
<li>some x-y plot updates (A. Faghaninia)</li>
<li>speedup to chemenv featurizer (D. Waroquiers)</li>
<li>minor code cleanups, bugfixes (A. Dunn, L. Ward, N. Zimmermann, A. Jain)</li>
</ul>
<p><strong>v0.3.0</strong></p>
<ul class="simple">
<li>add structural heterogeneity features (L. Ward)</li>
<li>add maximum packing efficiency feature (L. Ward)</li>
<li>add chemical ordering features (L. Ward)</li>
<li>New BagofBonds based on original paper, old featurizer now BondFractions (A. Dunn)</li>
<li>add DopingFermi featurizer (A. Faghaninia, A. Jain)</li>
<li>shortcut for getting composition features from structure (L. Ward)</li>
<li>fix static mode output in PlotlyFig (A. Dunn)</li>
<li>some misc Figrecipes updates (A. Dunn)</li>
<li>add fit_featurize method to base (A. Dunn)</li>
<li>minor cleanups, doc updates and new docs (A. Jain, L. Ward, A. Dunn)</li>
</ul>
<p><strong>v0.2.9</strong></p>
<ul class="simple">
<li>fix pymatgen dep (A. Jain)</li>
</ul>
<p><strong>v0.2.8</strong></p>
<ul class="simple">
<li>new FunctionFeaturizer to combine features into mini functions (J. Montoya)</li>
<li>updates to PlotlyFig (A. Dunn)</li>
<li>Update default n_jobs to cpu_count() (A. Dunn)</li>
<li>test fixes and updates (A. Dunn, N. Zimmermann, J. Montoya)</li>
<li>move Jupyter notebooks to matminer_examples repo, separate from matminer (J. Montoya)</li>
<li>add presets for AFS, GRDF featurizes (M. Dylla)</li>
<li>update CircleCI testing (A. Dunn)</li>
<li>code cleanups (A. Dunn, A. Jain, J. Montoya)</li>
</ul>
<p><strong>v0.2.6</strong></p>
<ul class="simple">
<li>modify ChemicalRSO to use fit() method (Q. Wang)</li>
<li>more updates to FigRecipes (A. Dunn, A. Faghaninia)</li>
<li>misc code cleanups (M. Dylla, A. Faghaninia, A. Jain, K. Bostrom, Q. Wang)</li>
<li>fix missing yaml file from package data (A. Jain)</li>
</ul>
<p><strong>v0.2.5</strong></p>
<ul class="simple">
<li>Major rework of BaseFeaturizer to subclass BaseEstimator/TransformerMixin of sklearn. Allows for support of fit() function needed by many featurizers (L. Ward)</li>
<li>BaseFeaturizer can return errors as a new column (A. Dunn)</li>
<li>Clean up data getter signatures (J. Montoya)</li>
<li>Re-implement PRDF (L. Ward)</li>
<li>GaussianSymmFunc featurizer (Q. Wang)</li>
<li>misc code clean up (L. Ward, A. Jain)</li>
</ul>
<p><strong>v0.2.4</strong></p>
<ul class="simple">
<li>updates to PlotlyFig (A. Dunn, A. Faghaninia)</li>
<li>adapt to new OP parameters (N. Zimmermann)</li>
<li>bugfixes, cleanups, doc updates (A. Faghaninia, A. Dunn, Q. Wang, N. Zimmermann, A. Jain)</li>
</ul>
<p><strong>v0.2.3</strong></p>
<ul class="simple">
<li>MDF data retrieval (J. Montoya)</li>
<li>new VoronoiFingerprint descriptors (Q. Wang)</li>
<li>new ChemicalSRO descriptors (Q. Wang)</li>
<li>bugfixes to featurize_many (A. Dunn)</li>
<li>minor bug fixes, cleanups, slighly improved docs, etc.</li>
</ul>
<p><strong>v0.2.2</strong></p>
<div class="admonition warning">
<p class="first admonition-title">Warning</p>
<p class="last">Py2 compatibility is officially dropped in this version. Please upgrade to Python 3.x.</p>
</div>
<ul class="simple">
<li>multiprocessing for pandas dataframes (A. Dunn, L. Ward)</li>
<li>new CoordinationNumber site featurizer based on NearNeighbor algos (N. Zimmermann)</li>
<li>update OP fingerprints for latest pymatgen (N. Zimmermann)</li>
<li>OPStructureFingerprint -&gt; SiteStatsFingerprint that takes in any site fingerprint function (A. Jain)</li>
<li>Add BondFractions featurizer (A. Dunn)</li>
<li>multi-index for pandas dataframes (A. Dunn)</li>
<li>cleanup of formatting for citations, implementors, feature_labels to always be list (N. Zimmermann)</li>
<li>minor bug fixes, cleanups, slighly improved docs, etc.</li>
</ul>
<p><strong>v0.2.1</strong></p>
<ul class="simple">
<li>further improvements to test data sets (K. Bystrom)</li>
<li>new MultiFeaturizer to combine multiple featurizers (L. Ward)</li>
</ul>
<p><strong>v0.2.0</strong></p>
<ul class="simple">
<li>improvements to test data sets (K. Bystrom)</li>
<li>new conversion utility functions (A. Jain)</li>
<li>updated example and removed outdated examples (A. Jain)</li>
<li>some featurizer internal fixes (A. Faghaninia, M. Dylla, A. Jain)</li>
<li>minor bugfixes (L. Ward, A. Jain)</li>
</ul>
<p><strong>v0.1.9</strong></p>
<ul class="simple">
<li>overhaul of data API classes (L. Ward)</li>
<li>change to oxidation-state dependent classes, now require oxidation set in advance (L. Ward)</li>
<li>Ewald site and structure energy featurizers (L. Ward)</li>
<li>AtomicOrbital featurizer (M. Dylla)</li>
<li>Updates to OP fingerprints based on new bcc renormalization (N. Zimmermann)</li>
<li>fix to include sample data sets in pip install (A. Jain, K. Bostrom)</li>
<li>add several utility functions for turning strings to compositions, dicts/jsons to pymatgen objects, and quickly adding oxidation state to structure (A. Jain)</li>
<li>code cleanups (L. Ward, A. Jain)</li>
</ul>
<p><strong>v0.1.8</strong></p>
<ul class="simple">
<li>extend Miedema model to ternaries and higher (Q. Wang, A. Faghaninia)</li>
<li>cleanups/refactor to DOS featurizer (A. Faghaninia)</li>
</ul>
<p><strong>v0.1.7</strong></p>
<ul class="simple">
<li>lots of code cleanup / refactoring / review, including trimming of unused / moved packages (A. Jain)</li>
<li>new Chemenv structure fingerprint (N. Zimmermann)</li>
<li>various updates to BSFeaturizer (A. Faghaninia)</li>
<li>cleanup / rework of DOSFeaturizer (A. Faghaninia)</li>
<li>Updated citation for OFM paper (L. Ward)</li>
<li>CNSiteFingerprint goes to CN=16 by default, includes two presets (“cn” and “ops”) (A. Jain)</li>
<li>stats use double colon instead of double underscore for params (A. Jain)</li>
<li>Various cleanups to Miedema featurizer (Q. Wang, A. Faghaninia, A. Dunn)</li>
</ul>
<p><strong>v0.1.6</strong></p>
<ul class="simple">
<li>new CrystalSiteFingerprint and CNSiteFingerprint (A. Jain)</li>
<li>Miedema model (Q. Wang)</li>
<li>Voronoi index site fingerprint (Q. Wang)</li>
<li>updates to CitrineDataRetrieval (S. Bajaj)</li>
<li>updates to BandStructureFeaturizer (A. Faghaninia)</li>
<li>allow featurize_dataframe() to ignore errors (A. Dunn)</li>
<li>some patches of DOSFeaturizer (A. Jain)</li>
</ul>
<p><strong>v0.1.5</strong></p>
<ul class="simple">
<li>new Site and Structure fingerprints based on order parameters (N. Zimmermann)</li>
<li>DOSFeaturizer (M. Dylla)</li>
<li>Structure fingerprint can do cations/anions only (A. Jain)</li>
<li>include the degeneracy of the CBM/VBM in BandFeaturizer (A. Faghaninia)</li>
<li>fixes / updates to CitrineDataRetrieval (S. Bajaj)</li>
<li>more property stats (L. Ward)</li>
<li>fixes to AGNIFingerprint (L. Ward)</li>
<li>FigRecipes cleanup (A. Dunn)</li>
<li>updated examples, docs (A. Dunn)</li>
<li>various bugfixes, code cleanup (A. Jain)</li>
</ul>
<p><strong>v0.1.4</strong></p>
<ul class="simple">
<li>add a band structure featurizer (A. Faghaninia)</li>
<li>add global structure featurizer (A. Jain)</li>
<li>improve CoulombMatrix, SineCoulombMatrix, and OrbitalFieldMatrix featurizers (K. Bostrom)</li>
<li>fix some code structure / interfaces (A. Faghaninia, A. Jain)</li>
<li>bug fixes (A. Jain, A. Faghaninia, L. Ward)</li>
<li>code cleanup (A. Jain)</li>
<li>doc updates (A. Dunn, A. Jain, K. Bostrom)</li>
</ul>
<p><strong>v0.1.3</strong></p>
<ul class="simple">
<li>remove git-lfs</li>
<li>updated CSV data sets (K. Bostrom)</li>
<li>better oxidation state determination in multiple composition descriptors</li>
<li>refactor structure descriptors</li>
<li>multiple fixes to cohesive energy</li>
<li>fixes to data loaders</li>
<li>fix complex Mongo retrieval queries, better logic for query projections</li>
<li>more unit tests</li>
<li>enforce lower case feature names</li>
<li>sort data by atomic number not electronegativity in data getters, this will avoid pernicious behavior</li>
<li>many minor cleanups, bug fixes, and consistency fixes</li>
</ul>
<p><strong>v0.1.2</strong></p>
<ul class="simple">
<li>Several new structure fingerprint methods (L. Ward, K. Bostrom)</li>
<li>Refactor structure descriptors into new OOP style (N. Zimmermann)</li>
<li>move large files to git-lfs (K. Bostrom, A. Jain)</li>
<li>update example notebooks to new style</li>
<li>misc. cleanups and bug fixes</li>
</ul>
<p><strong>v0.1.1</strong></p>
<ul class="simple">
<li>refactor and redesign of codebase to be more OOP (J. Chen, L. Ward)</li>
<li>Py3 compatibility (K. Mathew)</li>
<li>Element fraction feature (A. Aggarwal)</li>
<li>misc fixes / improvements (A. Jain, J. Chen, L. Ward, K. Mathew, J. Frost)</li>
</ul>
<p><strong>v0.1.0</strong></p>
<ul class="simple">
<li>Add MPDS data retrieval (E. Blokhin)</li>
<li>Add partial RDF descriptor (L. Ward)</li>
<li>Add local environment motif descriptors (N. Zimmermann)</li>
<li>fix misc. bugs and installation issues (A. Dunn, S. Bajaj, L. Ward)</li>
</ul>
<p>For changelog before v0.1.0, consult the git history of matminer.</p>
</div>


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